return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

19 02 11 15 45

Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed

Calculated vibrational frequencies ("theory" in table) are calculated at BLYP/TZVP
Calculated values were scaled by 0.9975.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3F6 hexafluoropropene 21 A" 60 32 -28 1.871
C2H2N2O Furazan 15 B2 888 659 -229 1.348
Cl2CS Thiophosgene 5 B2 816 668 -148 1.222
HCNO fulminic acid 5 torsion Π 224 -158 -382 -1.422
C6H4F2 1,4-difluorobenzene 16 B2g 692 546 -146 1.268
CH3OC2H5 Ethane, methoxy- 29 A" 248 206 -42 1.206
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 656 -2422 4.691
H2CS- thioformaldehyde anion 4 B1 450 143 -307 3.137
CaO Calcium monoxide 1 Σ 723 549 -174 1.317
SiF2 Silicon difluoride 2 A1 278 230 -49 1.211
SiF2+ Silicon difluoride cation 2 A1 350 254 -96 1.377
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.688
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 350 -106 1.304
CFCl2 dichlorofluoromethyl radical 2 A' 747 556 -191 1.343
C2H Ethynyl radical 3 torsion Π 372 -737 -1109 -0.504
CH2OH Hydroxymethyl radical 9 torsion A 234 414 180 0.566
HCCN cyanomethylene 5 Π 129 -230 -359 -0.561
SO2F2 Sulfuryl fluoride 2 A1 848 686 -162 1.236
SO2F2 Sulfuryl fluoride 3 A1 544 448 -96 1.214
SO2F2 Sulfuryl fluoride 4 A1 385 309 -76 1.245
SO2F2 Sulfuryl fluoride 5 A2 388 316 -72 1.227
SO2F2 Sulfuryl fluoride 6 B1 885 717 -168 1.234
SO2F2 Sulfuryl fluoride 7 B1 539 440 -99 1.225
SO2F2 Sulfuryl fluoride 9 B2 553 452 -101 1.224
CH3SO2NH2 methanesulfonamide 12 A' 533 439 -94 1.215
CHCl2 dichloromethyl radical 4 A' 190 289 99 0.658
CBr2 dibromomethylene 3 B2 660 542 -118 1.218
CH2Cl chloromethyl radical 4 B1 402 177 -225 2.268
SF6 Sulfur Hexafluoride 1 A1g 774 615 -158 1.258
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 278 -59 1.213
C6H6 Benzvalene 10 A1 996 736 -260 1.352
P(CH3)3 trimethylphosphine 22 E 259 198 -61 1.305
C3H6O Oxetane 18 B1 90 71 -18 1.259
C3H6O Oxetane 23 B2 1228 948 -280 1.295
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 952 -439 1.461
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.665
CH3CH2CH2CH3 Butane 5 Ag 1442 412 -1030 3.497
CH3CH2CH2CH3 Butane 8 Ag 1151 809 -342 1.423
CH3CH2CH2CH3 Butane 30 Bu 1461 2945 1484 0.496
CH3CH2CH2CH3 Butane 36 Bu 271 3005 2734 0.090
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 72 -19 1.261
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 96 -26 1.265
C2Br4 tetrabromoethene 4 Au 66 51 -15 1.293
CH3SCH3+ dimethyl sulfide cation 15 B1 172 102 -70 1.683
C2H6O2S Dimethyl sulfone 7 A1 703 580 -123 1.213
C2H6O2S Dimethyl sulfone 9 A1 294 243 -51 1.208
C2H6O2S Dimethyl sulfone 13 A2 326 266 -60 1.224
C2H6O2S Dimethyl sulfone 19 B1 396 325 -71 1.218
C2H6O2S Dimethyl sulfone 20 B1 262 195 -67 1.347
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 553 -119 1.214
CH3OH Methyl alcohol 12 torsion A" 200 309 109 0.647
HClO4 perchloric acid 4 A' 1038 840 -198 1.236
HClO4 perchloric acid 5 A' 711 570 -141 1.248
HClO4 perchloric acid 6 A' 569 451 -118 1.262
HClO4 perchloric acid 7 A' 548 409 -139 1.340
HClO4 perchloric acid 8 A' 405 312 -93 1.298
HClO4 perchloric acid 9 A" 1242 1015 -227 1.223
HClO4 perchloric acid 10 A" 576 453 -123 1.272
HClO4 perchloric acid 11 A" 408 321 -87 1.271
BF3+ boron trifluoride cation 5 B2 1791 1120 -671 1.600
PF5 Phosphorus pentafluoride 7 torsion E' 174 143 -31 1.218
N2 Nitrogen diatomic 1 Σg 1733 1437 -297 1.207
NF3 Nitrogen trifluoride 3 E 907 745 -162 1.218
SF4 Sulfur tetrafluoride 3 A1 532 417 -115 1.275
SF4 Sulfur tetrafluoride 4 A1 228 182 -46 1.253
SF4 Sulfur tetrafluoride 6 B1 865 716 -149 1.208
SF4 Sulfur tetrafluoride 7 B1 353 273 -80 1.292
CaBr2 Calcium dibromide 3 Πu 72 47 -25 1.540
CaBr Calcium monobromide 1 Σ 284 230 -54 1.233
N2O4 Dinitrogen tetroxide 9 B2u 265 180 -85 1.473
SCl2 Sulfur dichloride 3 B2 535 432 -103 1.239
Li2O dilithium oxide 3 Πu 112 66 -46 1.693
ClOOCl Dichlorine dioxide 1 A 750 1095 345 0.685
ClOOCl Dichlorine dioxide 5 B 653 494 -159 1.322
ClOOCl Dichlorine dioxide 6 B 419 329 -90 1.273
S3- Sulfur trimer anion 3 B2 594 470 -124 1.264
SBr2 Sulfur dibromide 3 B2 418 347 -71 1.204
GeF Germanium monofluoride 1 Σ 809 599 -210 1.350
Cl3- trichloride anion 2 Σu 327 264 -63 1.236
B5H9 pentaborane9 13 B1 240 612 372 0.392
B5H9 pentaborane9 16 B2 1036 784 -252 1.322
B5H9 pentaborane9 18 B2 600 457 -143 1.312
B5H9 pentaborane9 22 E 1409 1058 -351 1.331
CaS Calcium sulfide 1 Σ 459 345 -113 1.328
OPCl Phosphorus oxychloride 2 A' 308 442 134 0.697
OPCl Phosphorus oxychloride 3 A' 492 270 -222 1.821
F3- trifluoride anion 1 Σg 461 380 -81 1.212
H2POH Phosphinous acid 9 A" 375 230 -145 1.628
ClOF3 Chlorine trifluoride oxide 2 A' 694 550 -144 1.262
ClOF3 Chlorine trifluoride oxide 4 A' 482 347 -135 1.389
ClOF3 Chlorine trifluoride oxide 5 A' 319 216 -103 1.476
ClOF3 Chlorine trifluoride oxide 6 A' 224 153 -71 1.465
ClOF3 Chlorine trifluoride oxide 8 A" 499 387 -112 1.290
ClOF3 Chlorine trifluoride oxide 9 A" 412 279 -133 1.478
CHFCl Chlorofluoromethyl radical 6 A 540 384 -156 1.405
BrONO2 Bromine nitrate 5 A' 564 442 -122 1.276
SNO Nitrogen oxide sulfide 3 A' 792 497 -296 1.595
ONNO NO dimer 2 A1 239 368 128 0.651
ONNO NO dimer 3 A1 135 244 110 0.550
ONNO NO dimer 4 torsion A2 117 225 108 0.521
ONNO NO dimer 6 B2 429 630 201 0.681
ClONO chlorine nitrite 4 A' 406 293 -113 1.384
ClONO chlorine nitrite 5 A' 270 150 -120 1.805
C2H3NO Nitrosoethylene 11 A' 490 342 -148 1.434
H2CNCN cyanamide, methylene 3 A' 2208 2975 767 0.742
H2CNCN cyanamide, methylene 4 A' 1621 2187 566 0.741
NH2NN+ hydrazoic acid, protonated 6 A' 489 179 -310 2.736
B4H10 Tetraborane(10) 10 A1 827 659 -168 1.254
B4H10 Tetraborane(10) 11 A1 785 540 -245 1.454
B4H10 Tetraborane(10) 12 A1 559 214 -345 2.617
B4H10 Tetraborane(10) 19 A2 662 409 -253 1.620
B4H10 Tetraborane(10) 36 B2 236 351 115 0.672
ClONO2 Chlorine nitrate 6 A' 434 357 -77 1.216
ClONO2 Chlorine nitrate 7 A' 273 203 -70 1.344
H3O+ hydronium cation 2 A1 954 761 -193 1.254
HSSSH trisulfane 5 A' 240 183 -57 1.309
HSSSH trisulfane 8 A" 480 391 -89 1.226
HSSSH trisulfane 8 B 480 390 -90 1.229
SF5Cl sulfur chloropentafluoride 2 A1 705 569 -136 1.239
SF5Cl sulfur chloropentafluoride 4 A1 404 321 -83 1.258
SF5Cl sulfur chloropentafluoride 9 E 592 481 -111 1.230
SF5Cl sulfur chloropentafluoride 11 E 273 220 -53 1.240
SeF4 Selenium tetrafluoride 3 A1 361 295 -66 1.223
SeF4 Selenium tetrafluoride 6 B1 733 604 -129 1.213
SeF4 Selenium tetrafluoride 7 B1 250 194 -56 1.288
SeF4 Selenium tetrafluoride 9 B2 409 336 -73 1.218
S3 Sulfur trimer 2 A1 281 527 246 0.533
C3 carbon trimer 3 Πu 63 101 38 0.627
SiC2 Silicon dicarbide 3 B2 196 79 -117 2.472
SF5 Sulfur pentafluoride 2 A1 633 512 -121 1.236
SF5 Sulfur pentafluoride 3 A1 554 396 -158 1.399
SF5 Sulfur pentafluoride 7 E 818 661 -156 1.237
SF5 Sulfur pentafluoride 8 E 525 399 -126 1.316
SF5 Sulfur pentafluoride 9 E 387 282 -105 1.373
BCl3+ Boron Trichloride cation 3 E' 1104 813 -291 1.357
OClO Chlorine dioxide 1 A1 946 779 -166 1.213
OClO Chlorine dioxide 2 A1 448 368 -80 1.216
OClO Chlorine dioxide 3 B2 1110 869 -241 1.278
OClO- Chlorine dioxide anion 1 A1 790 648 -142 1.220
OClO- Chlorine dioxide anion 2 A1 418 292 -126 1.431
OClO- Chlorine dioxide anion 3 B2 823 676 -147 1.218
NCl3 nitrogen trichloride 3 E 642 483 -159 1.330
ClF3 Chlorine trifluoride 1 A1 752 604 -148 1.246
ClF3 Chlorine trifluoride 3 A1 328 209 -119 1.566
ClF3 Chlorine trifluoride 6 B2 442 318 -124 1.388
SeF6 Selenium hexafluoride 1 A1g 707 584 -123 1.211
SeF6 Selenium hexafluoride 3 T1u 780 646 -134 1.208
F2SO Thionyl Fluoride 3 A' 530 429 -102 1.237
F2SO Thionyl Fluoride 4 A' 378 285 -92 1.324
F2SO Thionyl Fluoride 5 A" 747 610 -137 1.225
MgF2 Magnesium fluoride 3 Πu 165 131 -34 1.257